Quasi-classical trajectory study of the adiabatic reactions occurring on the two lowest-lying electronic states of the LiH2+ system.
Quasi-classical trajectory calculations have been performed on the adiabatically allowed reactions taking place on the two lowest-lying electronic states of the LiH2+ system, using the ab initio potential energy surfaces of Martinazzo et al. (J. Chem. Phys., 2003, 119, 11 241). These reactions comprise: (i) the exoergic H2 and H2+ formation occurring through LiH+ + H and LiH + H+ collisions in the ground and in the first electronically excited state, respectively; (ii) the endoergic (ground state) LiH+ dissociation induced by collisions with H atoms; and (iii) the endoergic (excited state) Li + H2+ --> LiH + H+ reaction. The topic is of relevance for a better understanding of the lithium chemistry in the early universe. Thermal rate constants for the above reactions have been computed in the temperature range 10-5000 K and found in reasonably good agreement with estimates based on the capture model.
Pino
Ilaria
I
Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, 80126, Napoli, Italy. ilaria.pino@unina.it
Martinazzo
Rocco
R
Tantardini
Gian Franco
GF
D003198:Computer Simulation; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry*; D007700:Kinetics; D008094:Lithium / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013696:Temperature
D006859:Hydrogen; D008094:Lithium